2-{3-[(2S,4R,6R)-6-cyclohexyl-4-acetamidooxan-2-yl]phenoxy}acetamide

• ChemBase ID: 647699
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: O1[C@@H](C[C@@H](C[C@@H]1C1CCCCC1)NC(=O)C)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cccc(c1)OCC(=O)N)C1CCCCC1
• InChI: InChI=1S/C21H30N2O4/c1-14(24)23-17-11-19(15-6-3-2-4-7-15)27-20(12-17)16-8-5-9-18(10-16)26-13-21(22)25/h5,8-10,15,17,19-20H,2-4,6-7,11-13H2,1H3,(H2,22,25)(H,23,24)/t17-,19-,20+/m1/s1
• InChIKey: RZBJOYLSDIICBS-RLLQIKCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(2S,4R,6R)-6-cyclohexyl-4-acetamidooxan-2-yl]phenoxy}acetamide
• IUPAC Traditional name: 2-{3-[(2S,4R,6R)-6-cyclohexyl-4-acetamidooxan-2-yl]phenoxy}acetamide
• Synonyms: 2-{3-[(2S*,4R*,6R*)-4-(acetylamino)-6-cyclohexyltetrahydro-2H-pyran-2-yl]phenoxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0931635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6262337
• LogD (pH = 7.4): 1.6262338
• Log P: 1.6262338
• Molar Refractivity: 101.9061 cm^3
• Polarizability: 40.285217 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.85
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 6